ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -868.031421987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3660 -1.9990 -0.8437 3.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0077 -126.3521 -120.9149 -8.1792 1.9743 -3.2063

JOB |

Energies

Energy Value Units
SCF Done: -868.031289301 Eh
Zero-point correction 0.414753 Eh
Thermal correction to Energy 0.431725 Eh
Thermal correction to Enthalpy 0.432669 Eh
Thermal correction to Gibbs Free Energy 0.370093 Eh
Sum of electronic and zero-point Energies -867.616536 Eh
Sum of electronic and thermal Energies -867.599565 Eh
Sum of electronic and thermal Enthalpies -867.598621 Eh
Sum of electronic and thermal Free Energies -867.661196 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3619 -2.0522 0.7190 3.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6470 -126.8167 -120.5430 8.1477 2.5178 2.8078

Report data Creative Commons License
This HTML file Creative Commons License